Explore the Potential with AI-Driven Innovation
Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.
From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.
The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.
We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.
Fig. 1. The sreening workflow of Receptor.AI
It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.
Our library is unique due to several crucial aspects:
partner
Reaxense
upacc
Q2TAA2
UPID:
IAH1_HUMAN
Alternative names:
-
Alternative UPACC:
Q2TAA2; B4DMV3
Background:
Isoamyl acetate-hydrolyzing esterase 1 homolog, identified by the accession number Q2TAA2, is classified as a probable lipase. This enzyme plays a pivotal role in the biochemical decomposition of esters into acids and alcohols, a fundamental process in various biological systems. Its specific activity towards isoamyl acetate, a compound known for its fruity aroma, highlights its unique position in biochemical pathways.
Therapeutic significance:
Understanding the role of Isoamyl acetate-hydrolyzing esterase 1 homolog could open doors to potential therapeutic strategies. Its enzymatic function in breaking down ester compounds suggests a broader implication in metabolic processes, which, if harnessed, could lead to novel approaches in treating metabolic disorders.